MMsINC Database Search


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MMsINC code: MMs00597622

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C13H9BrFNO/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2041 kcal/mol

Physical Properties
Molecular Weight: 294.123 g/mol	logS: -4.74024	SlogP: 3.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0142465	Sterimol/B1: 2.17975	Sterimol/B2: 2.47212	Sterimol/B3: 2.88223
Sterimol/B4: 5.02977	Sterimol/L: 16.0057

Surface and Volume Properties
Accessible surface: 457.695	Positive charged surface: 181.516	Negative charged surface: 276.179	Volume: 228
Hydrophobic surface: 422.91	Hydrophilic surface: 34.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.